CID 9571920

Nsc671049

Structural Information

Molecular Formula
C16H19N5S
SMILES
CC1=NC(=CC=C1)/C=N/NC(=S)N(C)CCC2=CC=CC=N2
InChI
InChI=1S/C16H19N5S/c1-13-6-5-8-15(19-13)12-18-20-16(22)21(2)11-9-14-7-3-4-10-17-14/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)/b18-12+
InChIKey
VXLQGSTWRCRJRA-LDADJPATSA-N
Compound name
1-methyl-3-[(E)-(6-methylpyridin-2-yl)methylideneamino]-1-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.1361 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14338 173.5
[M+Na]+ 336.12532 179.1
[M-H]- 312.12882 179.8
[M+NH4]+ 331.16992 186.2
[M+K]+ 352.09926 174.4
[M+H-H2O]+ 296.13336 163.0
[M+HCOO]- 358.13430 193.7
[M+CH3COO]- 372.14995 216.0
[M+Na-2H]- 334.11077 177.4
[M]+ 313.13555 175.5
[M]- 313.13665 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe